methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate

C14H26O7 — CID 135013377

IUPACmethyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@H](OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H26O7/c1-13(2,3)21-11(8-7-19-14(4,5)20-8)9(15)10(16)12(17)18-6/h8-11,15-16H,7H2,1-6H3/t8-,9-,10-,11-/m1/s1
InChIKeyBTECEHUCKREBDP-GWOFURMSSA-N
MW306.36 g/mol
LogP0.22
Rot. Bonds5

About methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 135013377) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID135013377
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Namemethyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@H](OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H26O7/c1-13(2,3)21-11(8-7-19-14(4,5)20-8)9(15)10(16)12(17)18-6/h8-11,15-16H,7H2,1-6H3/t8-,9-,10-,11-/m1/s1
InChIKeyBTECEHUCKREBDP-GWOFURMSSA-N
XLogP0.22
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate with MolForge

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Launch Full Analysis

Related Compounds

Lactobionic Acid
CID 7314
D-Galactono-1,4-Lactone
CID 97165
L-Gulonic acid, gamma-lactone
CID 439373
D-glucaro-1,4-lactone
CID 122306
Ethyl beta-D-glucuronide
CID 18392195
L-galactono-1,4-lactone
CID 6857365
GlyTouCan:G63727IH
CID 1149778
Gulonolactone
CID 165105
5-(1,2-Dihydroxy-ethyl)-3,4-dihydroxy-dihydro-furan-2-one
CID 608
Lactobionate
CID 40479693
Maltobionic acid
CID 3036723
L-Idaric acid, 1,4-lactone
CID 11873519

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate (CID 135013377) is methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@H](O)[C@@H](O)[C@H](OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is BTECEHUCKREBDP-GWOFURMSSA-N. The full InChI is InChI=1S/C14H26O7/c1-13(2,3)21-11(8-7-19-14(4,5)20-8)9(15)10(16)12(17)18-6/h8-11,15-16H,7H2,1-6H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 306.36 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 135013377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).